(3aS,6aS)-2-(2-methoxyethyl)-5-[(2-methoxynaphthalen-1-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 382011
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: [C@]12([C@@H](CN(C1)Cc1c3c(ccc1OC)cccc3)CN(C2)CCOC)C(=O)O
• Canonical SMILES: COCCN1C[C@H]2[C@@](C1)(CN(C2)Cc1c(OC)ccc2c1cccc2)C(=O)O
• InChI: InChI=1S/C22H28N2O4/c1-27-10-9-23-11-17-12-24(15-22(17,14-23)21(25)26)13-19-18-6-4-3-5-16(18)7-8-20(19)28-2/h3-8,17H,9-15H2,1-2H3,(H,25,26)/t17-,22-/m1/s1
• InChIKey: FOTOOAPJDLLTQP-VGOFRKELSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-(2-methoxyethyl)-5-[(2-methoxynaphthalen-1-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-(2-methoxyethyl)-5-[(2-methoxynaphthalen-1-yl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(2-methoxyethyl)-5-[(2-methoxy-1-naphthyl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.733206
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.9933753
• LogD (pH = 7.4): -1.2772522
• Log P: -0.81464565
• 摩尔折射率: 108.2272 cm^3
• 极化性: 43.400185 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.57
• LOG S: -6.27
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7